(4-hydroxy-6-methylheptan-2-ylidene)-dimethylazanium

C10H22NO+ — CID 20695665

IUPAC(4-hydroxy-6-methylheptan-2-ylidene)-dimethylazanium
SMILESCC(CC(O)CC(C)C)=[N+](C)C
InChIInChI=1S/C10H22NO/c1-8(2)6-10(12)7-9(3)11(4)5/h8,10,12H,6-7H2,1-5H3/q+1
InChIKeyYSQIWMKCKCRGAZ-UHFFFAOYSA-N
MW172.29 g/mol
LogP1.52
Rot. Bonds4

About (4-hydroxy-6-methylheptan-2-ylidene)-dimethylazanium

(4-hydroxy-6-methylheptan-2-ylidene)-dimethylazanium (PubChem CID 20695665) has the molecular formula C10H22NO+ and a molecular weight of 172.29 g/mol. Its IUPAC name is (4-hydroxy-6-methylheptan-2-ylidene)-dimethylazanium.

Molecular Properties

Compound Name(4-hydroxy-6-methylheptan-2-ylidene)-dimethylazanium
PubChem CID20695665
Molecular FormulaC10H22NO+
Molecular Weight172.29 g/mol
Exact Mass172.17
IUPAC Name(4-hydroxy-6-methylheptan-2-ylidene)-dimethylazanium
SMILESCC(CC(O)CC(C)C)=[N+](C)C
InChIInChI=1S/C10H22NO/c1-8(2)6-10(12)7-9(3)11(4)5/h8,10,12H,6-7H2,1-5H3/q+1
InChIKeyYSQIWMKCKCRGAZ-UHFFFAOYSA-N
XLogP1.52
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4-hydroxy-6-methylheptan-2-ylidene)-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-6-methylheptan-2-ylidene)-dimethylazanium?
The IUPAC name of (4-hydroxy-6-methylheptan-2-ylidene)-dimethylazanium (CID 20695665) is (4-hydroxy-6-methylheptan-2-ylidene)-dimethylazanium.
What is the SMILES notation for (4-hydroxy-6-methylheptan-2-ylidene)-dimethylazanium?
The canonical SMILES for (4-hydroxy-6-methylheptan-2-ylidene)-dimethylazanium is CC(CC(O)CC(C)C)=[N+](C)C.
What is the InChIKey of (4-hydroxy-6-methylheptan-2-ylidene)-dimethylazanium?
The InChIKey is YSQIWMKCKCRGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22NO/c1-8(2)6-10(12)7-9(3)11(4)5/h8,10,12H,6-7H2,1-5H3/q+1.
What are the key properties of (4-hydroxy-6-methylheptan-2-ylidene)-dimethylazanium?
(4-hydroxy-6-methylheptan-2-ylidene)-dimethylazanium has a molecular weight of 172.29 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-6-methylheptan-2-ylidene)-dimethylazanium is sourced from PubChem (CID 20695665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).